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	hartrees
Energy at 0K	-613.765425
Energy at 298.15K	-613.772702
Nuclear repulsion energy	204.257466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3119	14.60
2	A	3211	3098	4.75
3	A	3178	3066	1.31
4	A	3150	3040	7.30
5	A	3137	3027	11.95
6	A	3084	2976	5.60
7	A	3041	2935	9.96
8	A	1720	1660	4.99
9	A	1527	1474	4.34
10	A	1523	1470	14.20
11	A	1507	1455	3.44
12	A	1390	1341	3.48
13	A	1361	1313	0.34
14	A	1339	1292	32.45
15	A	1279	1234	6.84
16	A	1195	1153	0.45
17	A	1149	1108	3.16
18	A	1055	1018	14.02
19	A	1031	995	3.22
20	A	991	957	6.94
21	A	976	942	50.63
22	A	913	881	21.74
23	A	815	786	4.14
24	A	674	651	15.45
25	A	598	577	36.23
26	A	462	446	3.27
27	A	360	347	1.03
28	A	248	239	2.60
29	A	120	116	2.95
30	A	80	77	0.16

Atom	x (Å)	y (Å)	z (Å)
H1	3.216	-1.357	-0.417
C2	1.415	-0.432	0.189
H3	3.228	0.489	-0.395
C4	2.678	-0.433	-0.229
H5	0.303	0.852	1.517
C6	0.612	0.819	0.465
H7	-1.204	1.837	-0.236
H8	-0.419	0.786	-1.470
C9	-0.635	0.926	-0.413
H10	0.882	-1.366	0.347
H11	1.229	1.707	0.268
Cl12	-1.862	-0.484	0.019

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	Cl12
H1		2.1136	1.8461	1.0850	4.1359	3.5061	5.4560	4.3486	4.4767	2.4557	3.7157	5.1703
C2	2.1136		2.1166	1.3310	2.1558	1.5116	3.4907	2.7566	2.5316	1.0869	2.1487	3.2813
H3	1.8461	2.1166		1.0869	3.5142	2.7741	4.6359	3.8142	3.8883	3.0820	2.4337	5.1990
C4	1.0850	1.3310	1.0869		3.2161	2.5138	4.4974	3.5525	3.5862	2.1043	2.6325	4.5470
H5	4.1359	2.1558	3.5142	3.2161		1.0972	2.5126	3.0743	2.1477	2.5739	1.7747	2.9525
C6	3.5061	1.5116	2.7741	2.5138	1.0972		2.1965	2.1930	1.5291	2.2049	1.0993	2.8314
H7	5.4560	3.4907	4.6359	4.4974	2.5126	2.1965		1.8016	1.0883	3.8664	2.4881	2.4256
H8	4.3486	2.7566	3.8142	3.5525	3.0743	2.1930	1.8016		1.0880	3.1024	2.5666	2.4314
C9	4.4767	2.5316	3.8883	3.5862	2.1477	1.5291	1.0883	1.0880		2.8521	2.1329	1.9185
H10	2.4557	1.0869	3.0820	2.1043	2.5739	2.2049	3.8664	3.1024	2.8521		3.0940	2.9006
H11	3.7157	2.1487	2.4337	2.6325	1.7747	1.0993	2.4881	2.5666	2.1329	3.0940		3.7971
Cl12	5.1703	3.2813	5.1990	4.5470	2.9525	2.8314	2.4256	2.4314	1.9185	2.9006	3.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	C2	121.724	H1	C4	H3	116.416
C2	C4	H3	121.860	C2	C6	H5	110.446
C2	C6	C9	112.727	C2	C6	H11	109.754
C4	C2	C6	124.221	C4	C2	H10	120.651
H5	C6	C9	108.608	H5	C6	H11	107.789
C6	C2	H10	115.125	C6	C9	H7	113.035
C6	C9	H8	112.768	C6	C9	Cl12	109.911
H7	C9	H8	111.758	H7	C9	Cl12	104.111
H8	C9	Cl12	104.527	C9	C6	H11	107.351

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)

using model chemistry: B3LYP/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	H	0.191	0.187
2	C	-0.150	-0.085
3	H	0.179	0.188
4	C	-0.373	-0.454
5	H	0.233	0.093
6	C	-0.441	-0.070
7	H	0.253	0.138
8	H	0.258	0.152
9	C	-0.496	-0.144
10	H	0.214	0.140
11	H	0.215	0.086
12	Cl	-0.084	-0.231

	x	y	z	Total
	1.789	1.868	-0.383	2.614
CHELPG
AIM
ESP	1.817	1.923	-0.408	2.677

	x	y	z
x	9.670	0.711	-1.168
y	0.711	6.979	-0.152
z	-1.168	-0.152	4.425

<r²>	202.502
(<r²>)^1/2	14.230

All results from a given calculation for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for CH₂CHCH₂CH₂Cl (1-Butene, 4-chloro-)